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Tm8Os3Pb2

Alexandria ALEX

Alex-ID: agm005643962 · Space group: Cmmm (#65)

Basic Information

Formula
Tm8Os3Pb2
Alex-ID
agm005643962
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
347.93
ų
Cell a
4.8611
Å
Cell b
9.6782
Å
Cell c
8.8382
Å
α angle
123.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Os3Pb2
Tm
8.00 · 61.5%
Os
3.00 · 23.1%
Pb
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.3150
eV/atom
Corrected total energy
-80.9729
eV
Raw total energy
-80.9729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
7.7069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Tm5Os2 Tm5OsPb2 TmOs2

Computed at

2023-06-16 14:48:32.692014

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643962).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005643962
data_agm005643962
_cell_length_a     4.86107
_cell_length_b     9.67823
_cell_length_c     8.83819
_cell_angle_alpha  123.20082
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00000
_cell_volume       347.92913
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.00000 0.60632 0.21254 1.00000
  Tm2 Tm 1.00000 0.39368 0.78746 1.00000
  Tm3 Tm 1.00000 0.11057 0.22083 1.00000
  Tm4 Tm 0.00000 0.88943 0.77917 1.00000
  Tm5 Tm 0.50000 0.64675 0.78410 1.00000
  Tm6 Tm 0.50000 0.13712 0.78395 1.00000
  Tm7 Tm 0.50000 0.86288 0.21605 1.00000
  Tm8 Tm 0.50000 0.35325 0.21590 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 1.00000 0.24916 0.99995 1.00000
  Os3 Os 0.00000 0.75084 0.00005 1.00000
  Pb1 Pb 0.50000 0.25625 0.51258 1.00000
  Pb2 Pb 0.50000 0.74375 0.48742 1.00000
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